ergo
cubature_rules.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
38 #ifndef DFT_CUBATURE_RULES_HEADER
39 #define DFT_CUBATURE_RULES_HEADER
40 
41 #include "realtype.h"
42 
43 typedef ergo_real real;
44 
45 const int NO_OF_DIMENSIONS = 3; /* Must be 3, really. */
46 
47 struct BoxStruct_{
48  real min[NO_OF_DIMENSIONS]; /* xmin, ymin, zmin */
49  real max[NO_OF_DIMENSIONS]; /* xmax, ymax, zmax */
50 };
51 typedef struct BoxStruct_ BoxStruct;
52 
53 
54 int
55 use_cubature_rule(int maxlen,
56  real (*coor)[3],
57  real *weight,
58  BoxStruct* box,
59  int ruleNumber);
60 
61 #endif
realtype.h
Definition of the main floating-point datatype used; the ergo_real type.
ergo_real
double ergo_real
Definition: realtype.h:69
cubature_rules.h
Code for various cubature rules that can be used for numerical integration.
BoxStruct_::max
real max[NO_OF_DIMENSIONS]
Definition: cubature_rules.h:49
BoxStruct_
Definition: cubature_rules.h:47
NO_OF_DIMENSIONS
const int NO_OF_DIMENSIONS
Definition: cubature_rules.h:45
real
ergo_real real
Definition: test.cc:46
MACRO_3VECT
#define MACRO_3VECT(v, x, y, z)
use_cubature_rule
int use_cubature_rule(int maxlen, real(*coor)[3], real *weight, BoxStruct *box, int ruleNumber)
Definition: cubature_rules.cc:44
BoxStruct_::min
real min[NO_OF_DIMENSIONS]
Definition: cubature_rules.h:48
real
ergo_real real
Definition: cubature_rules.h:43
use_cubature_rule
int use_cubature_rule(int maxlen, real(*coor)[3], real *weight, BoxStruct *box, int ruleNumber)
Definition: cubature_rules.cc:44